Information card for entry 2212124

Structure parameters

• Chemical name: 1-(3'-Deoxy-2,3,5,6-tetrahydro-1,4-oxathiine-1,1-dioxido-β-D-ribofuranosyl)uracil
• Formula: C11 H14 N2 O7 S
• Calculated formula: C11 H14 N2 O7 S
• SMILES: C1CO[C@@H]2[C@@H]([C@@H](CO)O[C@H]2N2C(=O)NC(=O)C=C2)S1(=O)=O
• Title of publication: 1-(1,1-Dioxo-3'-deoxy-2,3,5,6-tetrahydro-1,4-oxathiine-β-<small>D</small>-ribofuranosyl)uracil: a bicyclic nucleoside analogue
• Authors of publication: Sun, Jing-Bo; Yang, Hua; Wu, Jin-Chang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o724 - o725
• a: 5.2752 ± 0.0011 Å
• b: 7.1294 ± 0.0014 Å
• c: 17.425 ± 0.004 Å
• α: 90°
• β: 90.45 ± 0.03°
• γ: 90°
• Cell volume: 655.3 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes